Information card for entry 4315368

Structure parameters

• Formula: C55 H45 Cu F11 Fe N7 O4 S
• Calculated formula: C55 H45 Cu F11 Fe N7 O4 S
• SMILES: [Cu]12(O[Fe]345[n]6c7=C(c8n5c(C(=c5[n]4c(C(=c4n3c(=C(c6cc7)c3c(F)cccc3F)cc4)c3c(F)cccc3F)cc5)c3c(F)cccc3F)cc8)c3c(F)cccc3F)[N](CCC[NH]1CCC[N]2(C)C)(C)C.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Heme-Copper-Dioxygen Complexes: Toward Understanding Ligand-Environmental Effects on the Coordination Geometry, Electronic Structure, and Reactivity
• Authors of publication: Zakaria Halime; Matthew T. Kieber-Emmons; Munzarin F. Qayyum; Biplab Mondal; Thirumanavelan Gandhi; Simona C. Puiu; Eduardo E. Chufán; Amy A. N. Sarjeant; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3629 - 3645
• a: 21.1834 ± 0.0009 Å
• b: 20.6453 ± 0.0008 Å
• c: 12.5346 ± 0.0008 Å
• α: 90°
• β: 99.45 ± 0.004°
• γ: 90°
• Cell volume: 5407.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No